[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone

C31H33FN6O2 — CID 177170568

About [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone

[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 177170568) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
• PubChem CID: 177170568
• Molecular Formula: C31H33FN6O2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.26
• IUPAC Name: [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
• SMILES: CCc1cnccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCNC3)[nH]c12
• InChI: InChI=1S/C31H33FN6O2/c1-3-20-17-34-8-6-25(20)26-14-23(13-22-15-27(36-29(22)26)21-5-4-7-33-18-21)31(39)38-11-9-37(10-12-38)30-28(40-2)16-24(32)19-35-30/h5-6,8,13-17,19,33,36H,3-4,7,9-12,18H2,1-2H3
• InChIKey: HBKKIVJAAZXVTR-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?

The IUPAC name of [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (CID 177170568) is [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.

What is the SMILES notation for [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?

The canonical SMILES for [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is CCc1cnccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCNC3)[nH]c12.

What is the InChIKey of [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?

The InChIKey is HBKKIVJAAZXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-3-20-17-34-8-6-25(20)26-14-23(13-22-15-27(36-29(22)26)21-5-4-7-33-18-21)31(39)38-11-9-37(10-12-38)30-28(40-2)16-24(32)19-35-30/h5-6,8,13-17,19,33,36H,3-4,7,9-12,18H2,1-2H3.

What are the key properties of [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?

[7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 540.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3-ethyl-4-pyridinyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indol-5-yl]-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 177170568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).